MMsINC Database Search


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MMsINC code: MMs03141997

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCOc1ccc(cc1)C(C)(C)C)c1ccccc1\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C22H24N2O3/c1-22(2,3)18-8-10-19(11-9-18)26-12-13-27-20-7-5-4-6-16(20)14-17(15-23)21(24)25/h4-11,14H,12-13H2,1-3H3,(H2,24,25)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.282 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -6.44446	SlogP: 3.83418	Reactive groups: 1

Topological Properties
Globularity: 0.0534532	Sterimol/B1: 2.94475	Sterimol/B2: 4.49232	Sterimol/B3: 4.70908
Sterimol/B4: 7.07084	Sterimol/L: 18.0796

Surface and Volume Properties
Accessible surface: 671.297	Positive charged surface: 426.492	Negative charged surface: 244.805	Volume: 367.5
Hydrophobic surface: 461.444	Hydrophilic surface: 209.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.